A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 1-Bromobutane are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 1-Bromobutane?

The molecule 1-Bromobutane presents a molecular formula of C4H9Br and its IUPAC name is 1-bromobutane.

1-Bromobutane is a molecule composed of one carbon atom, four hydrogen atoms, and one bromine atom. The bromine atom is bonded to the carbon atom via a single covalent bond. The remaining three hydrogen atoms are bonded to the carbon atom via single covalent bonds. 1-Bromobutane is a volatile, flammable liquid at room temperature and pressure. The molecule has a boiling point of 97.0 degrees Celsius and a melting point of -95.0 degrees Celsius. 1-Bromobutane is insoluble in water but is soluble in organic solvents such as ethanol and acetone..

1-Bromobutane is used as a starting material in the synthesis of other organic compounds. It is also used as a solvent for oils and fats..

3D structure

Cartesian coordinates

Geometry of 1-Bromobutane in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing


1-Bromobutane MPPPKRYCTPRNTB-UHFFFAOYSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name1-bromobutane
InChI codeInChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC name1-bromobutane
Molecular formulaC4H9Br
Molecular weight137.018
Melting point (ºC)-112
Boiling point (ºC)102
Density (g/cm3)1.276
Molar refractivity29.21
Topological polar surface area-

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.